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Ethyl-4-chlor-2-methylthio-5-pyrimidincarboxylat
4-Chloro-5-ethoxycarbonyl-2-methylthiopyrimidine · 2-METHYLTHIO-4-CHLORO-5-ETHOXYCARBONYLPYRIMIDINE · ethyl 4-chloro-2-methylthio-5-pyrimidine-carboxyl · 4-Chloro-2-methylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester · NSC 123534 · SIEHE AV22429 · BUTTPARK 45\03-53 · Avanafil Impurity 69
Identifikatoren & physikalische Daten
| CAS No. | 5909-24-0 |
|---|---|
| Summenformel | C8H9ClN2O2S |
| Durchschnittliche Molmasse | 232,69 g/mol |
| Monoisotopische Masse | 232,00732621 g/mol |
| SMILES | CCOC(=O)c1cnc(SC)nc1Cl |
| InChIKey | SNNHLSHDDGJVDM-UHFFFAOYSA-N |
| PubChem CID | 80008 |
| EC No. | 227-619-0 |
| DTXSID | DTXSID20207832 |
| Lokaler Name | Ethyl-4-chlor-2-methylthio-5-pyrimidincarboxylat |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 77,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 206 |
| Schmelzpunkt | 60-63 °C (lit.) |
| Siedepunkt | 132°C/0.4mmHg(lit.) |
| Dichte | 1.37±0.1 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Chloroform, Ethyl Acetate |
| pKa (Säurekonstante) | -2.19±0.29(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | White to light yellow to beige |
| InChI | InChI=1S/C8H9ClN2O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3 |
| InChIKey | SNNHLSHDDGJVDM-UHFFFAOYSA-N |
| SMILES | C1(SC)=NC=C(C(OCC)=O)C(Cl)=N1 |
| CAS Datenbank | 5909-24-0(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 1.7% (1 of 60) of reports.DangerH315 (98.3%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 60 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 04-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24274 |
| Hazard Classes and Categories | Skin Irrit. 2 (98.3%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | IRRITANT, KEEP COLDEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Ethyl 4-chloro-2-methylthio-5-pyrimidinecarboxylate was used in the synthesis of pyrimidinopyridones, potential inhibitors of the FMS tyrosine kinase.